Bovine Metabolome Database: Showing structure for BMDB0002207 (3-Hydroxyisoheptanoic acid)

193804
  -OEChem-09032120223D

24 23  0     1  0  0  0  0  0999 V2000
    0.8547    2.1255    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -1.9341   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -0.1803    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.4676   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816    0.4874    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    1.1738   -0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0759    0.2360   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    0.2191   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.0448    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.6151   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.0477    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.2718    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -1.3050   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.7581   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.4100   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.8095   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    0.5058   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.4543   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    1.1185   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -1.7634    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -1.5687    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -0.2568    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    2.5891   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -2.4968    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193804

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
18
7
14
16
15
17
6
4
5
9
11
2
10
8
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.66
2 -0.65
23 0.4
24 0.5
3 -0.57
6 0.28
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
3 4 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002F50C00000001

> <PUBCHEM_MMFF94_ENERGY>
10.4745

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18267032828561611645
14390081 3 10519990331388733875
15310529 11 17531537593198179191
20201158 50 18334851701831556279
20651381 22 16343406384537370950
20653085 51 11675175704419246686
20653091 64 18262249922420493608
20711978 78 18268441285587051799
20711983 138 18120378657172607679
20711985 344 17976537204695057464
20828058 43 11959720586366935847
21061003 4 18342741822994632648
23552333 60 17844268395488921169
23552423 10 17240769527108740811
23552449 11 18340769346405481369
29004967 10 18411981360093072208
5084963 1 17531250603615231651
81228 2 18122342367897265480

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.08
1.61
1.08
1.3
0.13
0.09
-1.49
-0.21
-0.6
-0.15
0.33
0.03
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.405

> <PUBCHEM_SHAPE_VOLUME>
119.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002207 (3-Hydroxyisoheptanoic acid)

Structure for BMDB0002207 (3-Hydroxyisoheptanoic acid)